3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-0.1987 1.2931 -1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 1.8704 -1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8431 -0.0547 -0.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 0.3571 1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 -0.4045 1.0007 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5824 0.7889 1.1106 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9078 -1.2662 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0053 0.3961 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 -2.2561 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2883 -1.8961 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2711 -1.1031 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 2.0504 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8639 0.0049 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 -1.5303 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 -0.4924 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 3.1929 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -3.0679 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 1.7416 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 -0.0116 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 0.3875 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 -1.0375 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6380 1.0465 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -0.6605 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 0.6883 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 0.9240 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3245 -2.9699 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -2.8430 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1831 -1.4135 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3029 -1.3073 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 2.4002 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1070 0.7241 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 -2.2820 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 -1.0605 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 3.0181 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 3.3830 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7433 4.1142 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 -3.6676 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -3.4593 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 1.0909 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2549 1.4344 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7926 -0.2464 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6122 0.3039 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 39 1 0 0 0 0
2 18 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
4.2 InChl
InChI=1S/C16H22O4/c1-9-4-6-13(10(2)15(17)18)14-8-11(16(19)20-3)5-7-12(9)14/h8,10,12-14H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,13+,14+/m1/s1
4.3 InChlKey
QSWDROZZIFWYRS-ZZVYKPCYSA-N
4.4 Canonical SMILES
CC(C1CCC(=C)C2C1C=C(CC2)C(=O)OC)C(=O)O
4.5 lsomeric SMILES
C[C@H]([C@@H]1CCC(=C)[C@@H]2[C@@H]1C=C(CC2)C(=O)OC)C(=O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
